CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-212.446315
Energy at 298.15K	-212.457233
Nuclear repulsion energy	185.098696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3343	3318	8.76
2	A'	3058	3035	62.33
3	A'	3028	3005	22.54
4	A'	2999	2976	41.05
5	A'	2985	2962	17.37
6	A'	2872	2850	107.80
7	A'	1617	1605	13.03
8	A'	1474	1463	2.62
9	A'	1452	1440	1.33
10	A'	1344	1334	27.15
11	A'	1256	1246	1.56
12	A'	1209	1200	0.46
13	A'	1121	1112	6.33
14	A'	1051	1043	9.45
15	A'	936	929	11.65
16	A'	859	852	5.50
17	A'	829	822	101.65
18	A'	797	791	13.08
19	A'	653	648	0.72
20	A'	393	390	5.07
21	A'	137	136	1.39
22	A"	3425	3399	2.82
23	A"	3034	3011	8.19
24	A"	2980	2957	79.16
25	A"	1443	1432	0.32
26	A"	1307	1297	0.64
27	A"	1243	1233	0.04
28	A"	1230	1220	0.24
29	A"	1193	1184	0.15
30	A"	1141	1132	1.04
31	A"	1007	1000	0.39
32	A"	909	902	0.33
33	A"	885	879	1.50
34	A"	744	739	0.80
35	A"	378	375	9.10
36	A"	267	265	32.33

Atom	x (Å)	y (Å)	z (Å)
N1	-1.425	0.932	0.000
H2	-1.704	1.489	0.818
H3	-1.704	1.489	-0.818
C4	0.497	-0.246	-1.092
H5	-0.180	-0.372	-1.952
H6	1.510	-0.025	-1.465
C7	0.497	-0.246	1.092
H8	-0.180	-0.372	1.952
H9	1.510	-0.025	1.465
C10	0.047	0.784	0.000
H11	0.599	1.747	0.000
C12	0.497	-1.366	0.000
H13	1.341	-2.073	0.000
H14	-0.444	-1.933	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0283	1.0283	2.5047	2.6566	3.4165	2.5047	2.6566	3.4165	1.4788	2.1820	2.9954	4.0836	3.0278
H2	1.0283		1.6362	3.3916	3.6681	4.2226	2.8158	2.6587	3.6107	2.0568	2.4576	3.6963	4.7565	3.7368
H3	1.0283	1.6362		2.8158	2.6587	3.6107	3.3916	3.6681	4.2226	2.0568	2.4576	3.6963	4.7565	3.7368
C4	2.5047	3.3916	2.8158		1.1014	1.1016	2.1848	3.1211	2.7594	1.5674	2.2752	1.5645	2.2897	2.2194
H5	2.6566	3.6681	2.6587	1.1014		1.7929	3.1211	3.9033	3.8276	2.2796	2.9846	2.2926	3.0027	2.5130
H6	3.4165	4.2226	3.6107	1.1016	1.7929		2.7594	3.8276	2.9297	2.2227	2.4728	2.2295	2.5237	3.0995
C7	2.5047	2.8158	3.3916	2.1848	3.1211	2.7594		1.1014	1.1016	1.5674	2.2752	1.5645	2.2897	2.2194
H8	2.6566	2.6587	3.6681	3.1211	3.9033	3.8276	1.1014		1.7929	2.2796	2.9846	2.2926	3.0027	2.5130
H9	3.4165	3.6107	4.2226	2.7594	3.8276	2.9297	1.1016	1.7929		2.2227	2.4728	2.2295	2.5237	3.0995
C10	1.4788	2.0568	2.0568	1.5674	2.2796	2.2227	1.5674	2.2796	2.2227		1.1106	2.1965	3.1361	2.7608
H11	2.1820	2.4576	2.4576	2.2752	2.9846	2.4728	2.2752	2.9846	2.4728	1.1106		3.1149	3.8913	3.8253
C12	2.9954	3.6963	3.6963	1.5645	2.2926	2.2295	1.5645	2.2926	2.2295	2.1965	3.1149		1.1008	1.0990
H13	4.0836	4.7565	4.7565	2.2897	3.0027	2.5237	2.2897	3.0027	2.5237	3.1361	3.8913	1.1008		1.7909
H14	3.0278	3.7368	3.7368	2.2194	2.5130	3.0995	2.2194	2.5130	3.0995	2.7608	3.8253	1.0990	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.588	N1	C10	C7	110.588
N1	C10	H11	114.094	H2	N1	H3	105.413
H2	N1	C10	108.917	H3	N1	C10	108.917
C4	C10	C7	88.366	C4	C10	H11	115.276
C4	C12	C7	88.568	C4	C12	H13	117.361
C4	C12	H14	111.676	H5	C4	H6	108.947
H5	C4	C10	116.243	H5	C4	C12	117.565
H6	C4	C10	111.586	H6	C4	C12	112.328
C7	C10	H11	115.276	C7	C12	H13	117.361
C7	C12	H14	111.676	H8	C7	H9	108.947
H8	C7	C10	116.243	H8	C7	C12	117.565
H9	C7	C10	111.586	H9	C7	C12	112.328
C10	C4	C12	89.067	C10	C7	C12	89.067
H13	C12	H14	108.999

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: BLYP/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	N	-0.554
2	H	0.217
3	H	0.217
4	C	-0.141
5	H	0.076
6	H	0.073
7	C	-0.141
8	H	0.076
9	H	0.073
10	C	0.041
11	H	0.045
12	C	-0.152
13	H	0.073
14	H	0.097

	x	y	z	Total
	0.286	1.206	0.000	1.239
CHELPG
AIM
ESP

<r²>	116.191
(<r²>)^1/2	10.779

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)